4-{[2-(piperazin-1-yl)ethyl]amino}-2H-chromen-2-one hydrochloride

• ChemBase ID: 122949
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: c1c(c2c(oc1=O)cccc2)NCCN1CCNCC1.Cl
• Canonical SMILES: O=c1cc(NCCN2CCNCC2)c2c(o1)cccc2.Cl
• InChI: InChI=1S/C15H19N3O2.ClH/c19-15-11-13(12-3-1-2-4-14(12)20-15)17-7-10-18-8-5-16-6-9-18;/h1-4,11,16-17H,5-10H2;1H
• InChIKey: YCRKXBFRURXTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(piperazin-1-yl)ethyl]amino}-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 4-{[2-(piperazin-1-yl)ethyl]amino}chromen-2-one hydrochloride
• Synonyms: 4-((2-(piperazin-1-yl)ethyl)amino)-2H-chromen-2-one hydrochloride

Database IDs

• PubChem SID: 162217302
• PubChem CID: 45370378

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8262222
• LogD (pH = 7.4): -1.5080347
• Log P: 0.30792835
• Molar Refractivity: 78.6475 cm^3
• Polarizability: 30.204128 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl